dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium

C21H42NO3+ — CID 101276616

IUPACdibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCCC)(CCCC)CC(CC)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-9-12-13-14-20(23)18-22(15-10-6-2,16-11-7-3)17-19(8-4)21(24)25/h9,12,19-20,23H,5-8,10-11,13-18H2,1-4H3/p+1/b12-9+
InChIKeyXVLQQSZEBGUTLA-FMIVXFBMSA-O
MW356.57 g/mol
LogP4.62
Rot. Bonds16

About dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium

dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium (PubChem CID 101276616) has the molecular formula C21H42NO3+ and a molecular weight of 356.57 g/mol. Its IUPAC name is dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium.

Molecular Properties

Compound Namedibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
PubChem CID101276616
Molecular FormulaC21H42NO3+
Molecular Weight356.57 g/mol
Exact Mass356.32
IUPAC Namedibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCCC)(CCCC)CC(CC)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-9-12-13-14-20(23)18-22(15-10-6-2,16-11-7-3)17-19(8-4)21(24)25/h9,12,19-20,23H,5-8,10-11,13-18H2,1-4H3/p+1/b12-9+
InChIKeyXVLQQSZEBGUTLA-FMIVXFBMSA-O
XLogP4.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(2-carboxybutyl)-[(E)-tridec-6-enyl]azaniumyl]methyl]butanoate
CID 177479127
2-[[bis(2-carboxybutyl)-[(E)-tricos-11-enyl]azaniumyl]methyl]butanoate
CID 177390456
2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
CID 177447460
carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276680
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
2-ethylundec-5-enoic acid
CID 169209777
3-hydroxynon-6-enoic acid
CID 57374123
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
CID 101276536
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044
(E)-2-ethyldodec-6-enoic acid
CID 169209778
2-propylheptadec-5-enoic acid
CID 91495561

Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium?
The IUPAC name of dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium (CID 101276616) is dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium.
What is the SMILES notation for dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium?
The canonical SMILES for dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium is CC/C=C/CCC(O)C[N+](CCCC)(CCCC)CC(CC)C(=O)O.
What is the InChIKey of dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium?
The InChIKey is XVLQQSZEBGUTLA-FMIVXFBMSA-O. The full InChI is InChI=1S/C21H41NO3/c1-5-9-12-13-14-20(23)18-22(15-10-6-2,16-11-7-3)17-19(8-4)21(24)25/h9,12,19-20,23H,5-8,10-11,13-18H2,1-4H3/p+1/b12-9+.
What are the key properties of dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium?
dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium has a molecular weight of 356.57 g/mol, XLogP of 4.62, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium is sourced from PubChem (CID 101276616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).